EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Mixture
EPA CompTox	DTXSID601334957

Keyword(s):

Drinking Water Chemicals

Molecule Category

Mixture

EPA CompTox

DTXSID601334957


InChI Key	PSMBIFNNFMRIMV-NTISSMGPSA-N
Smiles	O=[C@]([C@H]2[NH2+]CC3=C(C=CC=C3)C2)OCC1=CC=CC=C1.O=S(C4=CC=C(C)C=C4)([O-])=O
InChI	InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

InChI Key

PSMBIFNNFMRIMV-NTISSMGPSA-N

Smiles

O=[C@]([C@H]2[NH2+]CC3=C(C=CC=C3)C2)OCC1=CC=CC=C1.O=S(C4=CC=C(C)C=C4)([O-])=O

InChI

InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

Property Name	Value
Molecular Formula	C24H25NO5S
Molecular Weight	439.15
AlogP	3.69
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	92.7
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H25NO5S

Molecular Weight

439.15

AlogP

3.69

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

92.7

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	77497-97-3
NORMAN SUSDAT
PubChem	12766750
ChemSpider	16737319.0

Resources

Reference

CAS NUMBER

77497-97-3

NORMAN SUSDAT

PubChem

12766750

ChemSpider

16737319.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(3S)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID PHENYLMETHYL ESTER 4-METHYLBENZENESULFONATE (1:1)

Structure

Physicochemical Descriptors

Cross References